E513-1203 Screening compound: 4-bromo-2-fluorobenzyl (5-ethyl-2-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide

E513-1203 Screening compound: 4-bromo-2-fluorobenzyl (5-ethyl-2-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide
E513-1203 Screening compound: 4-bromo-2-fluorobenzyl (5-ethyl-2-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound E513-1203
4-bromo-2-fluorobenzyl (5-ethyl-2-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

E513-1203

Molecular Formula

C18H15BrFN3S2 (C18 H15 BrFN3 S2)

Compound Name

4-bromo-2-fluorobenzyl (5-ethyl-2-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide

IUPAC name

9-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}-12-ethyl-4-methyl-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaene

SMILES

CCc(n1c2cc3c1cc(C)s3)nnc2SCc(ccc(Br)c1)c1F

InChI

InChI=1S/C18H15BrFN3S2/c1-3-17-21-22-18(24-9-11-4-5-12(19)7-13(11)20)15-8-16-14(23(15)17)6-10(2)25-16/h4-8H,3,9H2,1-2H3

InChI Key

KXVRGTMWPZREGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14893602

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.37

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.024

Distribution Coefficient, logD

6.023

Water Solubility, LogSw

-5.67

Polar Surface Area

22.314

Acid Dissociation Constant (pKa)

24.06

Base Dissociation Constant (pKb)

-1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with E513-1203 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E513-1203?
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What is the minimum amount of E513-1203 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E513-1203
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E513-1203
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of E513-1203 available by request